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Nd5Sm3Co

Alexandria ALEX

Alex-ID: agm072397054 · Space group: P-1 (#2)

Basic Information

Formula
Nd5Sm3Co
Alex-ID
agm072397054
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
294.84
ų
Cell a
6.0884
Å
Cell b
7.3678
Å
Cell c
7.3651
Å
α angle
68.65
°
β angle
76.20
°
γ angle
76.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Sm3Co
Nd
5.00 · 55.6%
Sm
3.00 · 33.3%
Co
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1278
eV/atom
Formation energy
0.0887
eV/atom
Corrected total energy
-44.3576
eV
Raw total energy
-44.3576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1184_spg12

Decomposition

Sm3Co Nd

Computed at

2024-09-24 03:20:27.683894

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072397054).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm072397054
data_agm072397054
_cell_length_a     6.08837
_cell_length_b     7.36781
_cell_length_c     7.36511
_cell_angle_alpha  68.64905
_cell_angle_beta   76.20341
_cell_angle_gamma  76.45940
_cell_volume       294.84063
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.99877 0.76649 0.77273 1.00000
  Nd3 Nd 0.00123 0.23351 0.22727 1.00000
  Nd4 Nd 0.99627 0.29680 0.70314 1.00000
  Nd5 Nd 0.00373 0.70320 0.29686 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
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